Visualization of drug-nucleic acid interactions at atomic resolution. IX. Structures of two N,N-dimethylproflavine: 5-iodocytidylyl (3'-5') guanosine crystalline complexes

Journal of Biomolecular Structure & Dynamics
K K BhandaryE J Gabbay

Abstract

This paper describes two complexes containing N,N-dimethylproflavine and the dinucleoside monophosphate, 5-iodocytidylyl (3'-5') guanosine (iodoCpG). The first complex is triclinic, space group P1, with unit cell dimensions a = 11.78 A, b = 14.55 A, c = 15.50 A, alpha = 89.2 degrees, beta = 86.2 degrees, gamma = 96.4 degrees. The second complex is monoclinic, space group P21, with a = 14.20 A. b = 19.00 A, c = 20.73 A, beta = 103.6 degrees. Both structures have been solved to atomic resolution and refined by Fourier and least squares methods. The first structure has been refined anisotropically to a residual of 0.09 on 5,025 observed reflections using block diagonal least squares, while the second structure has been refined anisotropically to a residual of 0.13 on 2,888 reflections with full matrix least squares. The asymmetric unit in both structures contains two dimethylproflavine molecules and two iodoCpG molecules; the first structure has 16 water molecules (a total of 134 non-hydrogen atoms), while the second structure has 18 water molecules (a total of 136 non-hydrogen atoms). Both structures demonstrate intercalation of dimethylproflavine between base-paired iodoCpG dimers. In addition, dimethylproflavine molecules stack...Continue Reading

References

Nov 6, 1975·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·C C TsaiH M Sobell
Aug 24, 1979·Nucleic Acids Research·A H WangA Rich
Jan 1, 1983·Progress in Biophysics and Molecular Biology·S Neidle, H M Berman
Feb 1, 1961·Journal of Molecular Biology·L S LERMAN

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Citations

Mar 18, 2016·Journal of Structural and Functional Genomics·Henry M Sobell
Aug 25, 2010·Chemical Society Reviews·Gabriella CavalloGiancarlo Terraneo
Feb 23, 2005·Biochemistry·James M Benevides, George J Thomas

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